(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide

C21H22ClN3O4 — CID 9225833

IUPAC(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
SMILESCC(C)[C@@H](C(=O)NNC(=O)CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4/c1-13(2)20(14-7-9-15(22)10-8-14)21(28)24-23-18(26)11-25-16-5-3-4-6-17(16)29-12-19(25)27/h3-10,13,20H,11-12H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1
InChIKeyPEFXSTNLROJAPV-HXUWFJFHSA-N
MW415.88 g/mol
LogP2.65
Rot. Bonds5

About (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide

(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide (PubChem CID 9225833) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
PubChem CID9225833
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
SMILESCC(C)[C@@H](C(=O)NNC(=O)CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4/c1-13(2)20(14-7-9-15(22)10-8-14)21(28)24-23-18(26)11-25-16-5-3-4-6-17(16)29-12-19(25)27/h3-10,13,20H,11-12H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1
InChIKeyPEFXSTNLROJAPV-HXUWFJFHSA-N
XLogP2.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide with MolForge

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 9236392
N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9236472
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18143465
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9429427
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9236639
3-(furan-2-yl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 17431901

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide?
The IUPAC name of (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide (CID 9225833) is (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide is CC(C)[C@@H](C(=O)NNC(=O)CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide?
The InChIKey is PEFXSTNLROJAPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-13(2)20(14-7-9-15(22)10-8-14)21(28)24-23-18(26)11-25-16-5-3-4-6-17(16)29-12-19(25)27/h3-10,13,20H,11-12H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide?
(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide has a molecular weight of 415.88 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide is sourced from PubChem (CID 9225833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).